Structure Database (LMSD)

Common Name
alpha-carboxydimethyldecylhydroxychroman
Systematic Name
(5S,9R)-5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-5,9-dimethyldodecanoic acid
Synonyms
  • CDMDHC
LM ID
LMPR02020076
Status
Active
Exact Mass
Calculate m/z
432.32396
Formula
C27H44O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

String Representations

InChiKey (Click to copy)
OIVWJWRMDQBTTG-DSNGTPCMSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-18(12-8-14-24(28)29)10-7-11-19(2)13-9-16-27(6)17-15-23-22(5)25(30)20(3)21(4)26(23)31-27/h18-19,30H,7-17H2,1-6H3,(H,28,29)/t18-,19+,27+/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(=O)O)(C)CCC=2C(C)=C1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Novel metabolites and roles for α-tocopherol in humans and mice discovered by mass spectrometry-based metabolomics.,
Am J Clin Nutr, 2012
Pubmed ID: 22952181

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 464.64
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.56
Molar Refractivity 127.70

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Created at
5th Aug 2021
Updated at
5th Aug 2021